3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-methyl-1-(thian-4-yl)urea

• ChemBase编号: 607645
• 分子式: C18H24ClN3O2S
• 平均质量: 381.92006
• 单一同位素质量: 381.1277757
• SMILES: C(=O)(Nc1cc(C(=O)N2CCCC2)ccc1Cl)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24ClN3O2S/c1-21(14-6-10-25-11-7-14)18(24)20-16-12-13(4-5-15(16)19)17(23)22-8-2-3-9-22/h4-5,12,14H,2-3,6-11H2,1H3,(H,20,24)
• InChIKey: CWHUEINDDAZRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-methyl-1-(thian-4-yl)urea
• IUPAC传统名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-methyl-1-(thian-4-yl)urea
• 别名: N'-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.912223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4852574
• LogD (pH = 7.4): 2.485245
• Log P: 2.4852576
• 摩尔折射率: 105.0618 cm^3
• 极化性: 39.269222 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3